(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

C12H21F3N2O3S — CID 98890809

IUPAC(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O3S/c1-9-5-10(2)7-17(6-9)21(19,20)16-4-3-11(18,8-16)12(13,14)15/h9-10,18H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyOJHMFUXEARMSST-AXFHLTTASA-N
MW330.37 g/mol
LogP1.21
Rot. Bonds2

About (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 98890809) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID98890809
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O3S/c1-9-5-10(2)7-17(6-9)21(19,20)16-4-3-11(18,8-16)12(13,14)15/h9-10,18H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyOJHMFUXEARMSST-AXFHLTTASA-N
XLogP1.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-Dimethylpiperidin-1-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 75513949
1-[(1-Methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 86778781
(3R)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97045268
(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97045269
(3R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790306
(3R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790308
(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 98890808
(3S)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083523
(3S)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083525
N,N-diethyl-4-hydroxy-4-(trifluoromethyl)piperidine-1-sulfonamide
CID 109886331
N-butyl-4-hydroxy-N-methyl-4-(trifluoromethyl)piperidine-1-sulfonamide
CID 109886342
4-hydroxy-N-methyl-N-propyl-4-(trifluoromethyl)piperidine-1-sulfonamide
CID 109917917

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (CID 98890809) is (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CC[C@@](O)(C(F)(F)F)C2)C1.
What is the InChIKey of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is OJHMFUXEARMSST-AXFHLTTASA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-9-5-10(2)7-17(6-9)21(19,20)16-4-3-11(18,8-16)12(13,14)15/h9-10,18H,3-8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 330.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 98890809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).